Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C29H39N5O2/c1-20(2)32-14-11-23(12-15-32)29(36)33-13-7-8-22(17-33)18-34-26-10-6-5-9-25(26)30-27(34)24-16-21(3)28(35)31(4)19-24/h5-6,9-10,16,19-20,22-23H,7-8,11-15,17-18H2,1-4H3/t22-/m1/s1 |
InChIKey | InChI | 1.06 | WSHVXKCBHNIVJO-JOCHJYFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)N1CCC(CC1)C(=O)N2CCC[C@H](C2)Cn3c4ccccc4nc3C5=CN(C)C(=O)C(=C5)C |
SMILES | CACTVS | 3.385 | CC(C)N1CCC(CC1)C(=O)N2CCC[CH](C2)Cn3c4ccccc4nc3C5=CN(C)C(=O)C(=C5)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2C[C@@H]4CCCN(C4)C(=O)C5CCN(CC5)C(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2CC4CCCN(C4)C(=O)C5CCN(CC5)C(C)C |